4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 825489
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H25N5O2/c1-13-17-18(21-14(2)22-19(17)27-23-13)24-10-11-25(20(3,4)12-24)15-6-8-16(26-5)9-7-15/h6-9H,10-12H2,1-5H3
• InChIKey: RPOAWSACEWSEBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.46

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.682469
• LogD (pH = 7.4): 3.6895015
• Log P: 3.689592
• 摩尔折射率: 106.4714 cm^3
• 极化性: 39.625305 Å^3
• 极化表面积: 67.52 Å^2